./iterations/neb0_image02_iter40_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:20:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.238 0.475- 5 1.64 6 1.64
2 0.543 0.475 0.374- 6 1.64 8 1.65
3 0.334 0.378 0.660- 7 1.63 5 1.64
4 0.281 0.637 0.602- 18 0.96 7 1.66
5 0.329 0.246 0.563- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.595 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.269 0.516 0.716- 13 1.48 14 1.49 3 1.63 4 1.66
8 0.529 0.639 0.379- 15 1.48 16 1.51 17 1.51 2 1.65
9 0.322 0.123 0.646- 5 1.48
10 0.215 0.253 0.469- 5 1.48
11 0.668 0.257 0.327- 6 1.48
12 0.684 0.351 0.550- 6 1.49
13 0.124 0.499 0.737- 7 1.48
14 0.341 0.549 0.843- 7 1.49
15 0.388 0.677 0.359- 8 1.48
16 0.613 0.702 0.270- 8 1.51
17 0.570 0.689 0.516- 8 1.51
18 0.336 0.714 0.614- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467607130 0.237703050 0.475240650
0.543307120 0.474974790 0.374485550
0.334306570 0.377769080 0.659596770
0.281446660 0.636561130 0.602204420
0.329454900 0.245553390 0.562560480
0.595492000 0.330868970 0.432376130
0.269037080 0.516367680 0.716075560
0.529083600 0.639096920 0.378930630
0.322322290 0.123459450 0.645849040
0.214694420 0.252961450 0.469321450
0.667841090 0.256858940 0.326555150
0.684254220 0.350647270 0.550054820
0.123561730 0.499273610 0.737048300
0.340835940 0.548560770 0.842550100
0.387517020 0.677484690 0.358718940
0.612792960 0.701576040 0.269836000
0.570202170 0.688861380 0.515790120
0.336329250 0.713939370 0.613863860
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46760713 0.23770305 0.47524065
0.54330712 0.47497479 0.37448555
0.33430657 0.37776908 0.65959677
0.28144666 0.63656113 0.60220442
0.32945490 0.24555339 0.56256048
0.59549200 0.33086897 0.43237613
0.26903708 0.51636768 0.71607556
0.52908360 0.63909692 0.37893063
0.32232229 0.12345945 0.64584904
0.21469442 0.25296145 0.46932145
0.66784109 0.25685894 0.32655515
0.68425422 0.35064727 0.55005482
0.12356173 0.49927361 0.73704830
0.34083594 0.54856077 0.84255010
0.38751702 0.67748469 0.35871894
0.61279296 0.70157604 0.26983600
0.57020217 0.68886138 0.51579012
0.33632925 0.71393937 0.61386386
position of ions in cartesian coordinates (Angst):
4.67607130 2.37703050 4.75240650
5.43307120 4.74974790 3.74485550
3.34306570 3.77769080 6.59596770
2.81446660 6.36561130 6.02204420
3.29454900 2.45553390 5.62560480
5.95492000 3.30868970 4.32376130
2.69037080 5.16367680 7.16075560
5.29083600 6.39096920 3.78930630
3.22322290 1.23459450 6.45849040
2.14694420 2.52961450 4.69321450
6.67841090 2.56858940 3.26555150
6.84254220 3.50647270 5.50054820
1.23561730 4.99273610 7.37048300
3.40835940 5.48560770 8.42550100
3.87517020 6.77484690 3.58718940
6.12792960 7.01576040 2.69836000
5.70202170 6.88861380 5.15790120
3.36329250 7.13939370 6.13863860
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3688534E+03 (-0.1430244E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2712.46726177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97642488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00700115
eigenvalues EBANDS = -271.00783920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.85340631 eV
energy without entropy = 368.86040746 energy(sigma->0) = 368.85574003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3645096E+03 (-0.3497061E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2712.46726177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97642488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00439286
eigenvalues EBANDS = -635.52878704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.34385249 eV
energy without entropy = 4.33945962 energy(sigma->0) = 4.34238820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9979363E+02 (-0.9945507E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2712.46726177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97642488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01968803
eigenvalues EBANDS = -735.33770764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.44977295 eV
energy without entropy = -95.46946098 energy(sigma->0) = -95.45633562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4736743E+01 (-0.4725219E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2712.46726177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97642488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02983581
eigenvalues EBANDS = -740.08459853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18651606 eV
energy without entropy = -100.21635187 energy(sigma->0) = -100.19646133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9175145E-01 (-0.9171500E-01)
number of electron 49.9999922 magnetization
augmentation part 2.6799373 magnetization
Broyden mixing:
rms(total) = 0.22314E+01 rms(broyden)= 0.22304E+01
rms(prec ) = 0.27418E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2712.46726177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97642488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02923578
eigenvalues EBANDS = -740.17574995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27826751 eV
energy without entropy = -100.30750329 energy(sigma->0) = -100.28801277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8655959E+01 (-0.3080130E+01)
number of electron 49.9999934 magnetization
augmentation part 2.1202434 magnetization
Broyden mixing:
rms(total) = 0.11757E+01 rms(broyden)= 0.11753E+01
rms(prec ) = 0.13100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
1.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2815.78139785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.73164987
PAW double counting = 3115.14701812 -3053.57473145
entropy T*S EENTRO = 0.02047241
eigenvalues EBANDS = -633.43473627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62230841 eV
energy without entropy = -91.64278082 energy(sigma->0) = -91.62913255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8333058E+00 (-0.1843907E+00)
number of electron 49.9999935 magnetization
augmentation part 2.0305198 magnetization
Broyden mixing:
rms(total) = 0.48288E+00 rms(broyden)= 0.48281E+00
rms(prec ) = 0.59053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
1.1402 1.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2842.57110668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.84914387
PAW double counting = 4767.49385333 -4706.04835905
entropy T*S EENTRO = 0.02042053
eigenvalues EBANDS = -607.80237139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78900264 eV
energy without entropy = -90.80942317 energy(sigma->0) = -90.79580948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3870057E+00 (-0.5517405E-01)
number of electron 49.9999935 magnetization
augmentation part 2.0531882 magnetization
Broyden mixing:
rms(total) = 0.17012E+00 rms(broyden)= 0.17011E+00
rms(prec ) = 0.23273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.2064 1.1019 1.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2857.72145500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08091452
PAW double counting = 5477.56277582 -5416.12293652
entropy T*S EENTRO = 0.01956915
eigenvalues EBANDS = -593.49028165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40199692 eV
energy without entropy = -90.42156607 energy(sigma->0) = -90.40851997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9173053E-01 (-0.1421519E-01)
number of electron 49.9999934 magnetization
augmentation part 2.0567967 magnetization
Broyden mixing:
rms(total) = 0.43257E-01 rms(broyden)= 0.43233E-01
rms(prec ) = 0.87437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
2.3569 1.1091 1.1091 1.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2874.13552976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12608011
PAW double counting = 5792.11044607 -5730.72767279
entropy T*S EENTRO = 0.01968559
eigenvalues EBANDS = -577.97269237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31026640 eV
energy without entropy = -90.32995198 energy(sigma->0) = -90.31682826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6579700E-02 (-0.4328932E-02)
number of electron 49.9999934 magnetization
augmentation part 2.0463407 magnetization
Broyden mixing:
rms(total) = 0.31191E-01 rms(broyden)= 0.31178E-01
rms(prec ) = 0.54956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5434
2.2864 2.2864 0.9099 1.1172 1.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2882.84156590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48348595
PAW double counting = 5824.06592967 -5762.69634472
entropy T*S EENTRO = 0.01952289
eigenvalues EBANDS = -569.60413135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30368670 eV
energy without entropy = -90.32320959 energy(sigma->0) = -90.31019433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3782571E-02 (-0.6593671E-03)
number of electron 49.9999935 magnetization
augmentation part 2.0480974 magnetization
Broyden mixing:
rms(total) = 0.14523E-01 rms(broyden)= 0.14521E-01
rms(prec ) = 0.33429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
2.6856 2.0410 1.0731 1.0731 1.2048 1.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2884.40916309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45622339
PAW double counting = 5773.42204931 -5712.02011914
entropy T*S EENTRO = 0.01951516
eigenvalues EBANDS = -568.04539166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30746927 eV
energy without entropy = -90.32698443 energy(sigma->0) = -90.31397432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3280859E-02 (-0.6095688E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0520499 magnetization
Broyden mixing:
rms(total) = 0.12105E-01 rms(broyden)= 0.12096E-01
rms(prec ) = 0.22864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.7380 2.5579 0.9589 1.1409 1.1409 1.0983 1.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2886.81885199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52232447
PAW double counting = 5769.98948029 -5708.57420279
entropy T*S EENTRO = 0.01964100
eigenvalues EBANDS = -565.71855786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31075012 eV
energy without entropy = -90.33039112 energy(sigma->0) = -90.31729712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.3022023E-02 (-0.1076547E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0513588 magnetization
Broyden mixing:
rms(total) = 0.74517E-02 rms(broyden)= 0.74510E-02
rms(prec ) = 0.14670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6825
3.5532 2.5236 2.1018 0.9334 1.0847 1.0847 1.0893 1.0893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2887.75011045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50788629
PAW double counting = 5751.33086817 -5689.91135206
entropy T*S EENTRO = 0.01957808
eigenvalues EBANDS = -564.78005892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31377215 eV
energy without entropy = -90.33335023 energy(sigma->0) = -90.32029817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3073976E-02 (-0.1215617E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0501043 magnetization
Broyden mixing:
rms(total) = 0.50563E-02 rms(broyden)= 0.50535E-02
rms(prec ) = 0.86224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7339
4.4827 2.4921 2.3699 1.1439 1.1439 1.0423 0.9052 1.0127 1.0127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2889.23081544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54446625
PAW double counting = 5763.01143325 -5701.59279679
entropy T*S EENTRO = 0.01951899
eigenvalues EBANDS = -563.33806915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31684612 eV
energy without entropy = -90.33636512 energy(sigma->0) = -90.32335245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2460631E-02 (-0.3972221E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0492308 magnetization
Broyden mixing:
rms(total) = 0.35813E-02 rms(broyden)= 0.35799E-02
rms(prec ) = 0.55923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7790
5.1922 2.6912 2.2322 1.4711 1.0731 1.0731 1.0926 1.0926 0.9360 0.9360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2889.69784019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55405209
PAW double counting = 5766.73892409 -5705.32310516
entropy T*S EENTRO = 0.01954024
eigenvalues EBANDS = -562.88029457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31930675 eV
energy without entropy = -90.33884699 energy(sigma->0) = -90.32582017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1374409E-02 (-0.4827699E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0507840 magnetization
Broyden mixing:
rms(total) = 0.31085E-02 rms(broyden)= 0.31058E-02
rms(prec ) = 0.44243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8386
5.7405 2.8377 2.5733 1.7787 1.0259 1.0259 1.1513 1.1513 1.1253 0.9448
0.8701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2889.60642830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53903889
PAW double counting = 5761.09592083 -5699.67610669
entropy T*S EENTRO = 0.01953415
eigenvalues EBANDS = -562.96205680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32068116 eV
energy without entropy = -90.34021531 energy(sigma->0) = -90.32719255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.7510289E-03 (-0.1276006E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0506369 magnetization
Broyden mixing:
rms(total) = 0.16186E-02 rms(broyden)= 0.16180E-02
rms(prec ) = 0.22185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8193
6.2342 2.8886 2.3618 2.1056 1.0232 1.0232 1.1280 1.1280 1.0684 1.0684
0.9489 0.8537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2889.71383168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54163241
PAW double counting = 5763.78524727 -5702.36614253
entropy T*S EENTRO = 0.01951126
eigenvalues EBANDS = -562.85726568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32143219 eV
energy without entropy = -90.34094346 energy(sigma->0) = -90.32793595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2022313E-03 (-0.3814370E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0504989 magnetization
Broyden mixing:
rms(total) = 0.69752E-03 rms(broyden)= 0.69700E-03
rms(prec ) = 0.11438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9406
7.0191 3.6495 2.5966 2.2563 1.5709 1.0041 1.0041 1.1120 1.1120 1.0502
1.0502 0.9015 0.9015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2889.67712082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53940578
PAW double counting = 5763.69737703 -5702.27819186
entropy T*S EENTRO = 0.01951116
eigenvalues EBANDS = -562.89203246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32163442 eV
energy without entropy = -90.34114558 energy(sigma->0) = -90.32813814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) :-0.2450269E-03 (-0.3130090E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0502880 magnetization
Broyden mixing:
rms(total) = 0.49062E-03 rms(broyden)= 0.49017E-03
rms(prec ) = 0.69412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9143
7.3597 3.9079 2.6267 2.1792 1.5923 1.0017 1.0017 1.0779 1.0779 1.1084
1.1084 1.0140 0.8724 0.8724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2889.68829525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53997382
PAW double counting = 5765.00751756 -5703.58861911
entropy T*S EENTRO = 0.01950469
eigenvalues EBANDS = -562.88137793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32187945 eV
energy without entropy = -90.34138414 energy(sigma->0) = -90.32838102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4341013E-04 (-0.2431858E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0502703 magnetization
Broyden mixing:
rms(total) = 0.35559E-03 rms(broyden)= 0.35556E-03
rms(prec ) = 0.49562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9960
7.5802 4.2831 2.5613 2.5613 2.1276 1.5820 1.0165 1.0165 1.1356 1.1356
1.0740 1.0740 0.9914 0.9007 0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2889.67600076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53952755
PAW double counting = 5764.70049037 -5703.28160955
entropy T*S EENTRO = 0.01950572
eigenvalues EBANDS = -562.89325295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32192286 eV
energy without entropy = -90.34142858 energy(sigma->0) = -90.32842477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6474483E-04 (-0.1551141E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0503440 magnetization
Broyden mixing:
rms(total) = 0.33586E-03 rms(broyden)= 0.33556E-03
rms(prec ) = 0.43674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9839
7.7261 4.7119 2.7472 2.7472 1.9208 1.6824 1.0202 1.0202 1.1228 1.1228
1.1391 1.1391 0.9173 0.9173 0.9042 0.9042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2889.65239600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53855600
PAW double counting = 5763.80502620 -5702.38603396
entropy T*S EENTRO = 0.01950602
eigenvalues EBANDS = -562.91606263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32198761 eV
energy without entropy = -90.34149363 energy(sigma->0) = -90.32848961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4154184E-05 (-0.1545327E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0503440 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.63426556
-Hartree energ DENC = -2889.65742317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53879748
PAW double counting = 5763.99744477 -5702.57853087
entropy T*S EENTRO = 0.01950397
eigenvalues EBANDS = -562.91120070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32199176 eV
energy without entropy = -90.34149573 energy(sigma->0) = -90.32849308
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6538 2 -79.6571 3 -79.7340 4 -79.6095 5 -93.1123
6 -93.0430 7 -92.9981 8 -92.7425 9 -39.7366 10 -39.7050
11 -39.5912 12 -39.5866 13 -39.5467 14 -39.6672 15 -39.5775
16 -39.6154 17 -39.6539 18 -44.1496
E-fermi : -5.7534 XC(G=0): -2.6419 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2632 2.00000
2 -24.0150 2.00000
3 -23.6761 2.00000
4 -23.3597 2.00000
5 -14.0967 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.672 -16.752 -0.048 -0.022 0.006 0.060 0.028 -0.007
-16.752 20.555 0.061 0.028 -0.007 -0.077 -0.035 0.009
-0.048 0.061 -10.244 0.012 -0.037 12.653 -0.015 0.050
-0.022 0.028 0.012 -10.244 0.061 -0.015 12.653 -0.081
0.006 -0.007 -0.037 0.061 -10.336 0.050 -0.081 12.776
0.060 -0.077 12.653 -0.015 0.050 -15.548 0.021 -0.067
0.028 -0.035 -0.015 12.653 -0.081 0.021 -15.547 0.109
-0.007 0.009 0.050 -0.081 12.776 -0.067 0.109 -15.713
total augmentation occupancy for first ion, spin component: 1
3.018 0.576 0.168 0.076 -0.020 0.068 0.031 -0.008
0.576 0.142 0.155 0.071 -0.018 0.031 0.014 -0.003
0.168 0.155 2.280 -0.022 0.073 0.286 -0.015 0.051
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0.031 0.014 -0.015 0.288 -0.084 -0.005 0.042 -0.023
-0.008 -0.003 0.051 -0.083 0.411 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -32.03339 1077.65210 -125.98654 -57.62336 -37.69623 -592.50488
Hartree 730.53601 1466.54927 692.59086 -61.51303 -25.67197 -436.43243
E(xc) -204.48916 -203.49025 -204.56642 0.11739 0.00448 -0.27616
Local -1284.73638 -3087.03171 -1162.87694 128.40080 64.46384 1020.29196
n-local 17.23140 16.14933 15.53217 -0.27091 -0.52923 -0.12816
augment 7.62937 5.98392 8.29921 -0.63118 0.01028 0.23057
Kinetic 756.69818 714.06354 766.49396 -7.97493 -0.01977 8.36260
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6309142 -2.5907460 -2.9806448 0.5047700 0.5613937 -0.4564929
in kB -2.6130137 -4.1508345 -4.7755215 0.8087311 0.8994523 -0.7313825
external PRESSURE = -3.8464566 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.356E+02 0.191E+03 0.638E+02 0.379E+02 -.211E+03 -.727E+02 -.231E+01 0.195E+02 0.892E+01 0.493E-04 -.132E-02 0.618E-04
-.552E+02 -.438E+02 0.136E+03 0.475E+02 0.398E+02 -.149E+03 0.788E+01 0.403E+01 0.125E+02 0.486E-03 0.459E-03 0.336E-03
0.169E+02 0.521E+02 -.137E+03 -.280E+01 -.537E+02 0.145E+03 -.141E+02 0.136E+01 -.808E+01 -.289E-03 -.305E-03 0.157E-03
0.102E+03 -.141E+03 0.359E+02 -.125E+03 0.130E+03 -.631E+02 0.220E+02 0.968E+01 0.274E+02 -.666E-03 0.866E-03 -.428E-03
0.119E+03 0.135E+03 -.706E+01 -.122E+03 -.137E+03 0.642E+01 0.248E+01 0.233E+01 0.683E+00 -.150E-03 -.812E-03 -.186E-03
-.166E+03 0.607E+02 0.244E+02 0.170E+03 -.621E+02 -.238E+02 -.366E+01 0.142E+01 -.604E+00 0.662E-03 -.145E-02 0.544E-03
0.827E+02 -.383E+02 -.151E+03 -.848E+02 0.394E+02 0.154E+03 0.197E+01 -.626E+00 -.322E+01 -.351E-03 0.104E-02 -.206E-03
-.323E+02 -.145E+03 0.490E+02 0.308E+02 0.148E+03 -.488E+02 0.161E+01 -.343E+01 -.980E-01 -.138E-03 0.172E-02 0.124E-03
0.117E+02 0.427E+02 -.263E+02 -.119E+02 -.455E+02 0.282E+02 0.149E+00 0.265E+01 -.180E+01 -.408E-04 -.146E-03 0.116E-04
0.450E+02 0.137E+02 0.280E+02 -.477E+02 -.135E+02 -.301E+02 0.248E+01 -.151E+00 0.204E+01 -.760E-04 -.877E-04 0.119E-04
-.340E+02 0.263E+02 0.338E+02 0.356E+02 -.279E+02 -.363E+02 -.158E+01 0.163E+01 0.230E+01 0.104E-03 -.192E-03 -.300E-04
-.434E+02 0.237E+01 -.306E+02 0.452E+02 -.187E+01 0.332E+02 -.190E+01 -.392E+00 -.250E+01 0.137E-03 -.880E-04 0.104E-03
0.489E+02 0.511E+00 -.205E+02 -.522E+02 -.969E+00 0.210E+02 0.317E+01 0.323E+00 -.445E+00 -.892E-04 0.260E-04 0.151E-04
-.114E+02 -.135E+02 -.472E+02 0.129E+02 0.142E+02 0.498E+02 -.151E+01 -.640E+00 -.269E+01 0.751E-05 0.809E-04 0.973E-04
0.285E+02 -.255E+02 0.239E+02 -.317E+02 0.263E+02 -.244E+02 0.309E+01 -.802E+00 0.388E+00 -.174E-04 0.190E-03 0.458E-04
-.233E+02 -.254E+02 0.306E+02 0.249E+02 0.265E+02 -.325E+02 -.164E+01 -.126E+01 0.219E+01 0.131E-04 0.189E-03 -.324E-04
-.242E+02 -.287E+02 -.246E+02 0.250E+02 0.296E+02 0.270E+02 -.806E+00 -.948E+00 -.267E+01 -.400E-04 0.167E-03 0.338E-04
-.423E+02 -.912E+02 -.152E+02 0.477E+02 0.988E+02 0.162E+02 -.493E+01 -.719E+01 -.846E+00 -.367E-03 -.366E-03 -.869E-04
-----------------------------------------------------------------------------------------------
-.125E+02 -.275E+02 -.334E+02 -.568E-13 -.128E-12 -.817E-13 0.124E+02 0.274E+02 0.334E+02 -.764E-03 -.155E-04 0.573E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67607 2.37703 4.75241 0.030047 -0.092041 -0.035481
5.43307 4.74975 3.74486 0.105407 0.001444 -0.077391
3.34307 3.77769 6.59597 0.025286 -0.261141 -0.043638
2.81447 6.36561 6.02204 -0.456202 -0.661255 0.143045
3.29455 2.45553 5.62560 0.028137 0.065259 0.038978
5.95492 3.30869 4.32376 0.095306 0.049059 -0.058571
2.69037 5.16368 7.16076 -0.103593 0.470014 -0.078915
5.29084 6.39097 3.78931 0.147878 0.114230 0.087880
3.22322 1.23459 6.45849 -0.012146 -0.096967 0.121715
2.14694 2.52961 4.69321 -0.150691 0.044545 -0.072871
6.67841 2.56859 3.26555 0.008230 0.015463 -0.141554
6.84254 3.50647 5.50055 -0.008217 0.107872 0.084310
1.23562 4.99274 7.37048 -0.111941 -0.134226 0.054896
3.40836 5.48561 8.42550 0.018410 0.102713 -0.041464
3.87517 6.77485 3.58719 -0.086175 0.013919 -0.143524
6.12793 7.01576 2.69836 -0.064257 -0.162799 0.287932
5.70202 6.88861 5.15790 0.068279 -0.013519 -0.294066
3.36329 7.13939 6.13864 0.466242 0.437429 0.168718
-----------------------------------------------------------------------------------
total drift: -0.008322 -0.020142 0.005831
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3219917599 eV
energy without entropy= -90.3414957290 energy(sigma->0) = -90.32849308
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.976 0.005 4.219
2 1.231 2.979 0.004 4.215
3 1.235 2.983 0.005 4.222
4 1.242 2.958 0.010 4.210
5 0.673 0.966 0.312 1.950
6 0.671 0.962 0.311 1.945
7 0.673 0.964 0.303 1.940
8 0.685 0.969 0.202 1.856
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.148 0.001 0.000 0.149
17 0.149 0.001 0.000 0.150
18 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.77 1.15 26.09
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.044
User time (sec): 158.173
System time (sec): 0.872
Elapsed time (sec): 159.359
Maximum memory used (kb): 886664.
Average memory used (kb): N/A
Minor page faults: 175024
Major page faults: 0
Voluntary context switches: 3928